Separability of local reactivity descriptors

被引：7
|
作者：
Tanwar, A [1 ]
Pal, S [1 ]
机构：
[1] Natl Chem Lab, Div Phys Chem, Pune 411008, Maharashtra, India
来源：
JOURNAL OF CHEMICAL SCIENCES | 2005年 / 117卷 / 05期
关键词：
local reactivity descriptors; separability; condensed Fukai functions; molecular interactions;
D O I：
10.1007/BF02708355
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The size-dependence of different local reactivity descriptors of dimer A(2) and AB type of systems is discussed. We derive analytic results of these descriptors calculated using finite difference approximation. In particular, we studied Fukui functions, relative electrophilicity and relative nucleophilicity, local softness and local philicity. The results are explained using the example of the dimer of BH3NH3.
引用
收藏
页码：497 / 505
页数：9
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